Li2AlZn3
Alexandria ALEXAlex-ID: agm005705462 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_857_spg15
LiAl19 Li2AlZn LiZn3
2023-08-22 06:40:46.565238
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005705462).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
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# CIF generated by HEAS from Alexandria entry agm005705462
data_agm005705462
_cell_length_a 5.22699
_cell_length_b 5.22699
_cell_length_c 7.08836
_cell_angle_alpha 98.93473
_cell_angle_beta 98.93472
_cell_angle_gamma 94.86159
_cell_volume 187.81294
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li1 Li 0.87169 0.37662 0.12552 1.00000
Li2 Li 0.62338 0.12831 0.37448 1.00000
Li3 Li 0.12831 0.62338 0.87448 1.00000
Li4 Li 0.37662 0.87169 0.62552 1.00000
Al1 Al 0.08385 0.91615 0.25000 1.00000
Al2 Al 0.91615 0.08385 0.75000 1.00000
Zn1 Zn 0.16916 0.34018 0.49759 1.00000
Zn2 Zn 0.65982 0.83084 0.00241 1.00000
Zn3 Zn 0.83084 0.65982 0.50241 1.00000
Zn4 Zn 0.34018 0.16916 0.99759 1.00000
Zn5 Zn 0.41770 0.58230 0.25000 1.00000
Zn6 Zn 0.58230 0.41770 0.75000 1.00000
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